Hefei National Laboratory for Physical Sciences at Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.
Phys Chem Chem Phys. 2012 Jul 14;14(26):9411-20. doi: 10.1039/c2cp23700h. Epub 2012 May 31.
It has been claimed that quantum computers can mimic quantum systems efficiently in the polynomial scale. Traditionally, those simulations are carried out numerically on classical computers, which are inevitably confronted with the exponential growth of required resources, with the increasing size of quantum systems. Quantum computers avoid this problem, and thus provide a possible solution for large quantum systems. In this paper, we first discuss the ideas of quantum simulation, the background of quantum simulators, their categories, and the development in both theories and experiments. We then present a brief introduction to quantum chemistry evaluated via classical computers followed by typical procedures of quantum simulation towards quantum chemistry. Reviewed are not only theoretical proposals but also proof-of-principle experimental implementations, via a small quantum computer, which include the evaluation of the static molecular eigenenergy and the simulation of chemical reaction dynamics. Although the experimental development is still behind the theory, we give prospects and suggestions for future experiments. We anticipate that in the near future quantum simulation will become a powerful tool for quantum chemistry over classical computations.
有人声称，量子计算机可以在多项式尺度上有效地模拟量子系统。传统上，这些模拟是在经典计算机上进行数值计算的，而经典计算机不可避免地会遇到随着量子系统规模的增加，所需资源呈指数级增长的问题。量子计算机避免了这个问题，因此为大型量子系统提供了一种可能的解决方案。在本文中，我们首先讨论了量子模拟的思想、量子模拟器的背景、它们的分类，以及理论和实验方面的发展。然后，我们简要介绍了通过经典计算机评估的量子化学，以及针对量子化学的典型量子模拟程序。我们不仅综述了理论提案，还综述了通过小型量子计算机进行的原理验证实验实现，包括静态分子本征能量的评估和化学反应动力学的模拟。尽管实验发展仍落后于理论，但我们为未来的实验提供了展望和建议。我们预计，在不久的将来，量子模拟将成为量子化学超越经典计算的有力工具。
